Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study

In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the importance of environmental effects for five critical points...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-07, Vol.26 (27), p.18918-18929
Hauptverfasser:	Ga y ska, Marta, de Moraes, Matheus Morato F, Tecmer, Pawe, Boguslawski, Katharina
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Clusters Critical point Electronic structure Environmental effects Flavor (particle physics) Molybdenum Quantum phenomena Substrates
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!